(3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C23H22ClN3O2S — CID 126461905

IUPAC(3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](NCc3sc4ccccc4c3Cl)C[C@@H]12
InChIInChI=1S/C23H22ClN3O2S/c24-21-16-8-4-5-9-19(16)30-20(21)12-25-15-11-18-22(28)26-17(23(29)27(18)13-15)10-14-6-2-1-3-7-14/h1-9,15,17-18,25H,10-13H2,(H,26,28)/t15-,17-,18-/m0/s1
InChIKeyAKSHZGWWZAZTGC-SZMVWBNQSA-N
MW439.97 g/mol
LogP3.35
Rot. Bonds5

About (3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126461905) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is (3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126461905
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name(3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](NCc3sc4ccccc4c3Cl)C[C@@H]12
InChIInChI=1S/C23H22ClN3O2S/c24-21-16-8-4-5-9-19(16)30-20(21)12-25-15-11-18-22(28)26-17(23(29)27(18)13-15)10-14-6-2-1-3-7-14/h1-9,15,17-18,25H,10-13H2,(H,26,28)/t15-,17-,18-/m0/s1
InChIKeyAKSHZGWWZAZTGC-SZMVWBNQSA-N
XLogP3.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859964
(3R,7S,8aS)-7-(benzylamino)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853219
(3R,7S,8aS)-3-benzyl-7-[(2-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853027
(3R,7S,8aS)-3-benzyl-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461496
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 126460692
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852503
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,4-dichlorobenzamide
CID 126461522
(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859104
N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine
CID 60663054
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126460736
(3S,7S,8aS)-7-[(3-chlorophenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461880

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126461905) is (3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](NCc3sc4ccccc4c3Cl)C[C@@H]12.
What is the InChIKey of (3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is AKSHZGWWZAZTGC-SZMVWBNQSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c24-21-16-8-4-5-9-19(16)30-20(21)12-25-15-11-18-22(28)26-17(23(29)27(18)13-15)10-14-6-2-1-3-7-14/h1-9,15,17-18,25H,10-13H2,(H,26,28)/t15-,17-,18-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 439.97 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126461905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).